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The lateral diffusion equation (Eq. 14) showed an excellent fit to the simulated data, yielding the correct τ value entered in the 3D simulation (Figure 3B).
By contrast, at 400 K, all three mutants retained approximately 40% of their α-helical structures during 1.4-μs simulation (Figure S1C, Table 1).
Numeric simulation (Figure 1) also supports this finding.
Functional validation is done by simulation (Figure 11).
This low central pressure was caused by an error in the track simulation (Figure 8c).
Based on this observation, only the pharmacophores within such groove were selected for confined docking simulation (Figure 10B).
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Good disturbance attenuation effect is shown in these simulation figures.
The numerical simulation (Figures 1 and 2) supports this result clearly.
In this section, to support the main results in our paper, some simulation figures are introduced.
To allow for relative comparisons, all simulation figures are plotted on the same vertical scale.
In addition, the kinetic, potential and total energies were also obtained throughout the simulations (Figure 3).
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